Data quality metrics extracted from 3r91.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "a5a2ae8199c9c0c67a57c51698e7a0b0",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 67.042,
    "b": 90.250,
    "c": 97.797,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.65,1.579],
    "number_observations_unique": 30881,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 27.4
      },
      {
        "type": "Completeness",
        "value": 75.22
      },
      {
        "type": "Redundancy",
        "value": 7.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.62,1.579],
      "number_observations_unique": 2677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 1.35
        },
        {
          "type": "Completeness",
          "value": 44.0
        },
        {
          "type": "Redundancy",
          "value": 1.3
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):